On the Friedel sum rule in ab initio calculations of optical properties

2013/11/08 by D. V. Knyazev, Knyazev, D. V., P. R. Levashov +1
Chemistry · Computer Science · Engineering · #Advanced Physical and Chemical Molecular Interactions #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Optical Polarization and Ellipsometry #Quantum Information and Cryptography

paper · pdf · doi:10.48550/arxiv.1311.1925

openalex publication_date 2013/11/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We investigate the influence of technical parameters in dynamic electrical conductivity calculations by the Kubo-Greenwood formula on the value of the so-called sum rule. We propose a possible explanation of the slight overestimation of the sum rule in most of our results.

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